difenoconazole_RR_CONF58_gas

Title:	difenoconazole_RR_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466237
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF58_gas
Cl	0.768063	-1.634745	-1.700480
Cl	-6.846145	-2.079095	-0.002349
O	3.053624	0.199619	-2.307774
O	3.782727	1.562207	-0.710945
O	-2.207487	1.288259	1.176759
N	3.659601	-0.594623	1.175207
N	4.259190	0.429804	1.792352
N	3.268736	-0.760028	3.321942
C	2.984575	0.431842	-0.952434
C	3.211695	1.449817	-2.979845
C	3.675820	-0.758781	-0.268052
C	3.653974	2.404708	-1.853716
C	1.572180	0.635674	-0.420512
C	1.942547	1.877156	-3.683054
C	0.526230	-0.241183	-0.703358
C	1.278240	1.711891	0.418455
C	-0.749818	-0.059526	-0.193051
C	0.018562	1.918350	0.939546
C	-1.008575	1.029022	0.632819
C	3.064355	-1.294693	2.130315
C	4.000396	0.309616	3.089282
C	-3.281931	0.476207	0.880819
C	-4.060410	0.754268	-0.229782
C	-3.589178	-0.578985	1.722281
C	-5.164991	-0.035995	-0.503430
C	-4.694154	-1.369249	1.449094
C	-5.474571	-1.096663	0.335459
H	4.011067	1.309736	-3.710786
H	4.708455	-0.851672	-0.607997
H	3.152772	-1.686975	-0.487865
H	4.618465	2.874909	-2.042393
H	2.910893	3.187638	-1.673369
H	1.124207	2.037229	-2.980730
H	1.631223	1.127524	-4.408330
H	2.110202	2.808860	-4.224789
H	2.051530	2.427597	0.662025
H	-1.528624	-0.765287	-0.447830
H	-0.182996	2.767948	1.577805
H	2.496544	-2.188996	1.923544
H	4.360736	1.009100	3.827838
H	-3.818042	1.591572	-0.871346
H	-2.982280	-0.775005	2.596572
H	-5.785713	0.176121	-1.362706
H	-4.949902	-2.190945	2.103328
H	4.687690	1.172839	1.248107

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730535
Cl2	C27	1.720611
O3	C9	1.376823
O3	C10	1.428167
O4	C12	1.425591
O4	C9	1.404667
O5	C19	1.341814
O5	C22	1.378927
N6	N7	1.337844
N6	C20	1.325386
N6	C11	1.452655
N7	C21	1.327948
N7	H45	1.015833
N8	C21	1.316661
N8	C20	1.321973
C9	C11	1.537459
C9	C13	1.522941
C10	C12	1.541296
C10	H28	1.092196
C10	C14	1.512567
C11	H30	1.087861
C11	H29	1.091112
C12	H32	1.094383
C12	H31	1.089464
C13	C16	1.395890
C13	C15	1.393876
C14	H34	1.088529
C14	H35	1.090714
C14	H33	1.090212
C15	C17	1.386258
C16	C18	1.378749
C16	H36	1.081452
C17	H37	1.081457
C17	C19	1.390666
C18	C19	1.392837
C18	H38	1.081581
C20	H39	1.079325
C21	H40	1.079161
C22	C23	1.384479
C22	C24	1.384156
C23	H41	1.082324
C23	C25	1.385459
C24	C26	1.385684
C24	H42	1.082189
C25	H43	1.081039
C25	C27	1.387296
C26	C27	1.386916
C26	H44	1.081024

Total SCF energy

	Value	Units
Total Energy	-2045.03948624	Eh
Nuclear Repulsion	2804.51222506	Eh
Electronic Energy	-4849.55171130	Eh
One Electron Energy	-8354.94421926	Eh
Two Electron Energy	3505.39250796	Eh
Potential Energy	-4084.11222133	Eh
Kinetic Energy	2039.07273509	Eh
Virial Ratio	2.00292621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.44256	-19.77158	5.67098
y	17.86840	-16.70798	1.16042
z	-5.58300	6.65620	1.07320
μ [Debye]			14.96391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03948624	Eh
Dispersion correction	-0.02649584	Eh
Final Single Point Energy	-2045.06598208	Eh
Nuclear Repulsion	2804.51222506	Eh

Report data

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